9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
PubChem CID: 623060
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| Compound Synonyms | MEDICARPIN(P), 9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, CHEBI:16114, Spectrum_000689, NSC 350085, l-3-Hydroxy-9-methoxypterocarpan, SpecPlus_000109, SCHEMBL72477, KBioSS_001169, DivK1c_006205, Pterocarpan base + 1O, 1MeO, CHEMBL4218497, KBio1_001149, KBio2_001169, KBio2_003737, KBio2_006305, 33983-40-3, L003618, B0005-464596, 9-methoxy-6a,11a-dihydro-6h-benzo[4,5]furo[3,2-c]chromen-3-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Medicarpin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Medicarpin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Medicarpin can be found in black-eyed pea, broad bean, and chickpea, which makes medicarpin a potential biomarker for the consumption of these food products. Medicarpin is a pterocarpan, a derivative of isoflavonoids . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSRJSISNDPOJOP-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.755 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.222 |
| Synonyms | (-) medicarpin, (-)-3-Hydroxy-9-methoxypterocarpan, (-)-demethylhomopterocarpin, (-)-Medicarpin, (6aR,11aR)-medicarpin, (l)-de-o-methylhomopterocarpan, 3-Hydroxy-9-methoxypterocarpan, 3-Hydroxy-9-methoxypterocarpan, (-), l-3-Hydroxy-9-methoxypterocarpan, Medicarpin, (-)- |
| Compound Name | 9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6388608000000002 |
| Inchi | InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all